Information card for entry 2208045

Structure parameters

• Chemical name: 10-methyl-8,9,10,11,11a,12-hexahydro5H,7H-isoquinolino[3,2-g][1,3,5]triazepine- 7,11-dione
• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: C1(=O)NCN(C)C(=O)[C@@H]2Cc3ccccc3CN12
• Title of publication: 10-Methyl-8,9,10,11,11a,12-hexahydro-5<i>H</i>,7<i>H</i>-isoquinolino[3,2-<i>g</i>][1,3,5]triazepine-7,11-dione
• Authors of publication: Lena, Gersande; Wenger, Emmanuel; Guichard, Gilles; Didierjean, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o518 - o520
• a: 12.1766 ± 0.0002 Å
• b: 12.5948 ± 0.0002 Å
• c: 15.4676 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372.14 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes